1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate

C12H25NO4 — CID 175090573

IUPAC1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate
SMILESCCC(CCOCCO)OC(=O)NC(C)(C)C
InChIInChI=1S/C12H25NO4/c1-5-10(6-8-16-9-7-14)17-11(15)13-12(2,3)4/h10,14H,5-9H2,1-4H3,(H,13,15)
InChIKeyNCZVXPQEPVIGOO-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.69
Rot. Bonds7

About 1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate

1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate (PubChem CID 175090573) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is 1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate.

Molecular Properties

Compound Name1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate
PubChem CID175090573
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate
SMILESCCC(CCOCCO)OC(=O)NC(C)(C)C
InChIInChI=1S/C12H25NO4/c1-5-10(6-8-16-9-7-14)17-11(15)13-12(2,3)4/h10,14H,5-9H2,1-4H3,(H,13,15)
InChIKeyNCZVXPQEPVIGOO-UHFFFAOYSA-N
XLogP1.69
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-hydroxyhexan-3-yl N-tert-butylcarbamate
CID 87693864
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl N-tert-butylcarbamate
CID 129320050
[(2R)-1-hydroxy-4-methylpentan-2-yl] N-tert-butylcarbamate
CID 54532018
N-tert-butyl-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]acetamide
CID 146605936
[(2S)-1-hydroxy-3-methylbutan-2-yl] N-tert-butylcarbamate
CID 174937493
[(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate
CID 91246310
2-(2-iodoethoxy)ethyl N-tert-butylcarbamate
CID 91125115
2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941
[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]carbamic acid
CID 87536176
[1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate
CID 174487792
2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]butoxy]ethoxy]ethoxy]ethanol
CID 18724197
2-[2-[2-[2-(2-heptan-3-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 172858925

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate?
The IUPAC name of 1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate (CID 175090573) is 1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate.
What is the SMILES notation for 1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate?
The canonical SMILES for 1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate is CCC(CCOCCO)OC(=O)NC(C)(C)C.
What is the InChIKey of 1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate?
The InChIKey is NCZVXPQEPVIGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-5-10(6-8-16-9-7-14)17-11(15)13-12(2,3)4/h10,14H,5-9H2,1-4H3,(H,13,15).
What are the key properties of 1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate?
1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate has a molecular weight of 247.33 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxy)pentan-3-yl N-tert-butylcarbamate is sourced from PubChem (CID 175090573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).